5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone

C39H38F3N5O — CID 143864193

IUPAC5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1)C(F)(F)F.c1ccc(CC2(c3ccc4[nH]ncc4c3)CCNC2)cc1
InChIInChI=1S/C21H19F3N2O.C18H19N3/c22-21(23,24)19(27)18-11-15-10-16(6-7-17(15)26-18)20(8-9-25-13-20)12-14-4-2-1-3-5-14;1-2-4-14(5-3-1)11-18(8-9-19-13-18)16-6-7-17-15(10-16)12-20-21-17/h1-7,10-11,25-26H,8-9,12-13H2;1-7,10,12,19H,8-9,11,13H2,(H,20,21)
InChIKeyGRCYORVQXHOJLI-UHFFFAOYSA-N
MW649.76 g/mol
LogP7.42
Rot. Bonds7

About 5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone

5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone (PubChem CID 143864193) has the molecular formula C39H38F3N5O and a molecular weight of 649.76 g/mol. Its IUPAC name is 5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone
PubChem CID143864193
Molecular FormulaC39H38F3N5O
Molecular Weight649.76 g/mol
Exact Mass649.30
IUPAC Name5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1)C(F)(F)F.c1ccc(CC2(c3ccc4[nH]ncc4c3)CCNC2)cc1
InChIInChI=1S/C21H19F3N2O.C18H19N3/c22-21(23,24)19(27)18-11-15-10-16(6-7-17(15)26-18)20(8-9-25-13-20)12-14-4-2-1-3-5-14;1-2-4-14(5-3-1)11-18(8-9-19-13-18)16-6-7-17-15(10-16)12-20-21-17/h1-7,10-11,25-26H,8-9,12-13H2;1-7,10,12,19H,8-9,11,13H2,(H,20,21)
InChIKeyGRCYORVQXHOJLI-UHFFFAOYSA-N
XLogP7.42
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 57.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2-{[(1H-Indazol-5-yl)methyl]amino}phenyl)(1H-indol-3-yl)methanone
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US10807952, Cmp No. 85
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N-(piperidin-4-ylmethyl)-5-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
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(3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 170452597
4-(1H-pyrazol-3-yl)-N-{[2-(trifluoromethyl)-1H-indol-5-yl]methyl}benzamide
CID 44466456
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CID 57678486
1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one
CID 58126816
2-[2-acetyl-6-fluoro-1-[(6-fluoro-1H-indazol-5-yl)methyl]-5-methylindol-3-yl]cyclohexa-2,4-dien-1-one
CID 58240876
N-[4-[5-(4-fluoroanilino)indazol-1-yl]phenyl]-1H-indole-5-carboxamide
CID 67113091
N-[[1-[2-[4-fluoro-7-(1H-pyrazol-5-yl)-1H-indol-3-yl]-2-oxoacetyl]pyrrolidin-3-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone (CID 143864193) is 5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone is O=C(c1cc2cc(C3(Cc4ccccc4)CCNC3)ccc2[nH]1)C(F)(F)F.c1ccc(CC2(c3ccc4[nH]ncc4c3)CCNC2)cc1.
What is the InChIKey of 5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is GRCYORVQXHOJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O.C18H19N3/c22-21(23,24)19(27)18-11-15-10-16(6-7-17(15)26-18)20(8-9-25-13-20)12-14-4-2-1-3-5-14;1-2-4-14(5-3-1)11-18(8-9-19-13-18)16-6-7-17-15(10-16)12-20-21-17/h1-7,10-11,25-26H,8-9,12-13H2;1-7,10,12,19H,8-9,11,13H2,(H,20,21).
What are the key properties of 5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone?
5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 649.76 g/mol, XLogP of 7.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzylpyrrolidin-3-yl)-1H-indazole;1-[5-(3-benzylpyrrolidin-3-yl)-1H-indol-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 143864193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).